methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate

C25H22O5 — CID 20631666

IUPACmethyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate
SMILESCOC(=O)c1cc(C(C)=O)ccc1-c1cc(C)c(OCc2ccccc2)cc1C=O
InChIInChI=1S/C25H22O5/c1-16-11-22(21-10-9-19(17(2)27)12-23(21)25(28)29-3)20(14-26)13-24(16)30-15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3
InChIKeyDKSBSNKRGMSIDX-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.04
Rot. Bonds7

About methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate

methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate (PubChem CID 20631666) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate
PubChem CID20631666
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Namemethyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate
SMILESCOC(=O)c1cc(C(C)=O)ccc1-c1cc(C)c(OCc2ccccc2)cc1C=O
InChIInChI=1S/C25H22O5/c1-16-11-22(21-10-9-19(17(2)27)12-23(21)25(28)29-3)20(14-26)13-24(16)30-15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3
InChIKeyDKSBSNKRGMSIDX-UHFFFAOYSA-N
XLogP5.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate
CID 90720097
methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate
CID 131711552
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
2-methoxy-4-methyl-5-phenylmethoxybenzaldehyde
CID 71394668
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 5-formyl-4-methyl-2-phenylbenzoate
CID 174407984
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67659652
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate?
The IUPAC name of methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate (CID 20631666) is methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate.
What is the SMILES notation for methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate?
The canonical SMILES for methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate is COC(=O)c1cc(C(C)=O)ccc1-c1cc(C)c(OCc2ccccc2)cc1C=O.
What is the InChIKey of methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate?
The InChIKey is DKSBSNKRGMSIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O5/c1-16-11-22(21-10-9-19(17(2)27)12-23(21)25(28)29-3)20(14-26)13-24(16)30-15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3.
What are the key properties of methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate?
methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate has a molecular weight of 402.45 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate is sourced from PubChem (CID 20631666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).